This disclosure relates to movable type method applied to protein-ligand binding.
Accurately computing the free energy for biological processes like protein folding or protein-ligand association remains a challenging problem. Both describing the complex intermolecular forces involved and sampling the requisite configuration space make understanding these processes innately difficult. It is therefore desirable to address the sampling problem so as to accurately and efficiently estimate binding free energies as well as the pose of a ligand in a receptor.